SCHEMBL7344650

SCHEMBL7344650

N=C(N)NCCCCSC[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1

nearest known ligand 0.51

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
F2 P00734 5/20 0.51
PRSS1 P07477 1/20 0.51
DPP4 P27487 5/20 0.49
DPP8 Q6V1X1 4/20 0.49
DPP9 Q86TI2 4/20 0.49
DPP7 Q9UHL4 4/20 0.49
FAP Q12884 2/20 0.49
TACR1 P25103 1/20 0.46

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL7341602 0.89 F2 (0.44) F2PRSS1
SCHEMBL9074957 0.87 F2 (0.61) F2PRSS1DPP4DPP8DPP9
SCHEMBL9075661 0.86 DPP4 (0.54) F2PRSS1DPP4DPP8DPP9
SCHEMBL9075665 0.86 DPP4 (0.54) F2PRSS1DPP4DPP8DPP9
SCHEMBL9414137 0.86 DPP4 (0.54) F2PRSS1DPP4DPP8DPP9
SCHEMBL9076978 0.83 DPP4 (0.53) F2PRSS1DPP4DPP8DPP9
SCHEMBL7343548 0.82 DPP4 (0.53) F2DPP4DPP8DPP9DPP7
SCHEMBL7343558 0.82 DPP4 (0.53) F2DPP4DPP8DPP9DPP7
SCHEMBL9077049 0.81 F2 (0.49) F2PRSS1DPP4DPP8DPP9
SCHEMBL9077052 0.81 F2 (0.49) F2PRSS1DPP4DPP8DPP9

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5583146-A Heterocyclic thrombin inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 1996-12-10 US disclosed
EP-0623595-A1 Guanidinyl- or amidinyl-substituted heterocyclic thrombin inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 1994-11-09 EP disclosed